ChemSpider 2D Image | Methyl (1R,2S,16S)-2-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-16-ethyl-16-hydroxy-4,14-diazatetracyclo[12.4.1.0~3,11 ~.0~5,10~]nonadeca-3(11),5,7,9-tetraene-2-carboxylate | C43H55N5O7

Methyl (1R,2S,16S)-2-[(2β,3β,4β,5α,12β,19α)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-16-ethyl-16-hydroxy-4,14-diazatetracyclo[12.4.1.03,11 .05,10]nonadeca-3(11),5,7,9-tetraene-2-carboxylate

  • Molecular FormulaC43H55N5O7
  • Average mass753.926 Da
  • Monoisotopic mass753.410156 Da
  • ChemSpider ID4572414

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2S,16S)-2-[(2β,3β,4β,5α,12β,19α)-3-Carbamoyl-3,4-dihydroxy-16-méthoxy-1-méthyl-6,7-didéhydroaspidospermidin-15-yl]-16-éthyl-16-hydroxy-4,14-diazatétracyclo[12.4.1.03,11.05,1 0]nonadéca-3(11),5,7,9-tétraène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-3,8-Methanoazacycloundecino[5,4-b]indole-9-carboxylic acid, 9-[(2β,3β,4β,5α,12β,19α)-3-(aminocarbonyl)-6,7-didehydro-3,4-dihydroxy-16-methoxy-1-methylaspidospermidin-15-yl]-5-et hyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-, methyl ester, (5S,8R,9S)- [ACD/Index Name]
Methyl (1R,2S,16S)-2-[(2β,3β,4β,5α,12β,19α)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-16-ethyl-16-hydroxy-4,14-diazatetracyclo[12.4.1.03,11 .05,10]nonadeca-3(11),5,7,9-tetraene-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,16S)-2-[(2β,3β,4β,5α,12β,19α)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-16-ethyl-16-hydroxy-4,14-diazatetracyclo[12.4.1.03,11 .05,10]nonadeca-3(11),5,7,9-tetraen-2-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 208.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 96.94
ACD/KOC (pH 7.4): 712.56
Polar Surface Area: 165 Å2
Polarizability: 82.6±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 534.2±5.0 cm3

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